GENERAL INFO

Title: 000224796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1060.33117816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1448 -3.2154 -0.4487 3.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3048 -107.6203 -157.4826 -4.6129 22.6053 8.2761

JOB |

Energies

Energy Value Units
SCF Done: -1060.33113077 Eh
Zero-point correction 0.270857 Eh
Thermal correction to Energy 0.289742 Eh
Thermal correction to Enthalpy 0.290687 Eh
Thermal correction to Gibbs Free Energy 0.219136 Eh
Sum of electronic and zero-point Energies -1060.060274 Eh
Sum of electronic and thermal Energies -1060.041388 Eh
Sum of electronic and thermal Enthalpies -1060.040444 Eh
Sum of electronic and thermal Free Energies -1060.111994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0360 3.2492 -0.0365 3.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9805 -108.0972 -124.1995 -0.3497 -15.7609 -0.3566

Report data Creative Commons License
This HTML file Creative Commons License